Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801007103/bt6039sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801007103/bt6039Isup2.hkl |
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (Nd-O) = 0.008 Å
- Disorder in solvent or counterion
- R factor = 0.036
- wR factor = 0.084
- Data-to-parameter ratio = 23.4
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_302 Alert C Anion/Solvent Disorder ....................... 6.00 Perc. General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.052 Tmax scaled 0.492 Tmin scaled 0.260 REFLT_03 From the CIF: _diffrn_reflns_theta_max 37.77 From the CIF: _reflns_number_total 2556 Count of symmetry unique reflns 1425 Completeness (_total/calc) 179.37% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1131 Fraction of Friedel pairs measured 0.794 Are heavy atom types Z>Si present yes Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: see Experimental; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: SHELXL97.
NdMo7.70O14 | Dx = 7.189 Mg m−3 |
Mr = 1106.98 | Mo Kα radiation, λ = 0.71070 Å |
Orthorhombic, Aba2 | Cell parameters from 25665 reflections |
a = 9.1639 (2) Å | θ = 1.0–37.8° |
b = 9.9730 (2) Å | µ = 14.18 mm−1 |
c = 11.1913 (2) Å | T = 293 K |
V = 1022.79 (4) Å3 | Irregular, black |
Z = 4 | 0.09 × 0.06 × 0.05 mm |
F(000) = 1982 |
Nonius KappaCCD diffractometer | 2556 independent reflections |
Radiation source: fine-focus sealed tube | 2388 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
Detector resolution: 9 pixels mm-1 | θmax = 37.8°, θmin = 3.5° |
φ scans (κ = 0) plus additional ω | h = −15→15 |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | k = −17→16 |
Tmin = 0.247, Tmax = 0.468 | l = −19→17 |
11905 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0238P)2 + 32.315P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.036 | (Δ/σ)max < 0.001 |
wR(F2) = 0.084 | Δρmax = 2.83 e Å−3 |
S = 1.11 | Δρmin = −2.27 e Å−3 |
2556 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
109 parameters | Extinction coefficient: 0.00120 (8) |
1 restraint | Absolute structure: Flack H D (1983), 1137 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.01 (2) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Nd | 0.0000 | 0.0000 | 0.49956 (7) | 0.01190 (10) | |
Mo1 | 0.12151 (6) | −0.07437 (5) | 0.83767 (5) | 0.00579 (11) | |
Mo2 | 0.11841 (5) | 0.16082 (5) | −0.04131 (5) | 0.00617 (10) | |
Mo3 | 0.12480 (6) | −0.08277 (5) | 0.08093 (5) | 0.00596 (11) | |
Mo4 | 0.12416 (7) | 0.66309 (7) | 0.69340 (6) | 0.00741 (17) | 0.849 (4) |
O1 | 0.2434 (7) | 0.3313 (5) | 0.2037 (5) | 0.0079 (8) | |
O2 | 0.2470 (7) | 0.0831 (4) | 0.3329 (5) | 0.0093 (8) | |
O3 | 0.0159 (6) | 0.2514 (5) | 0.3341 (4) | 0.0072 (8) | |
O4 | 0.2323 (5) | 0.3457 (5) | 0.9562 (5) | 0.0089 (8) | |
O5 | 0.2679 (6) | 0.0795 (4) | 0.0765 (6) | 0.0099 (9) | |
O6 | −0.0079 (6) | 0.2616 (5) | 0.0770 (5) | 0.0141 (10) | |
O7 | 0.0000 | 0.0000 | 0.7132 (7) | 0.0080 (11) | |
O8 | 0.0000 | 0.0000 | 0.2229 (7) | 0.0121 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd | 0.01147 (19) | 0.01098 (18) | 0.01325 (19) | 0.00076 (17) | 0.000 | 0.000 |
Mo1 | 0.0050 (2) | 0.0054 (2) | 0.0070 (2) | 0.00057 (14) | 0.00061 (18) | 0.00014 (15) |
Mo2 | 0.00544 (19) | 0.00490 (19) | 0.0082 (2) | 0.00057 (14) | 0.00118 (19) | 0.00079 (18) |
Mo3 | 0.0050 (2) | 0.00648 (19) | 0.0063 (2) | 0.00118 (14) | 0.00021 (17) | −0.00047 (18) |
Mo4 | 0.0069 (3) | 0.0062 (3) | 0.0091 (3) | 0.00151 (19) | 0.0020 (2) | 0.0021 (2) |
O1 | 0.0105 (19) | 0.0040 (16) | 0.009 (2) | 0.0000 (18) | 0.0041 (16) | −0.0008 (13) |
O2 | 0.0105 (19) | 0.0093 (16) | 0.0082 (19) | −0.0006 (19) | −0.0025 (19) | 0.0004 (16) |
O3 | 0.005 (2) | 0.0063 (15) | 0.0105 (19) | −0.0018 (13) | −0.0024 (16) | −0.0050 (15) |
O4 | 0.0079 (18) | 0.0086 (17) | 0.010 (2) | −0.0011 (14) | 0.0016 (19) | 0.0006 (16) |
O5 | 0.009 (2) | 0.0094 (17) | 0.011 (2) | −0.0015 (14) | −0.0042 (19) | −0.0008 (16) |
O6 | 0.012 (2) | 0.015 (2) | 0.015 (2) | −0.0080 (17) | 0.009 (2) | −0.0075 (19) |
O7 | 0.005 (2) | 0.007 (3) | 0.012 (3) | −0.002 (2) | 0.000 | 0.000 |
O8 | 0.011 (3) | 0.017 (3) | 0.008 (3) | 0.000 (3) | 0.000 | 0.000 |
Nd—O7 | 2.391 (7) | Mo3—O8 | 2.125 (6) |
Nd—O5i | 2.428 (5) | Mo3—Mo1xiii | 2.7238 (8) |
Nd—O5ii | 2.428 (5) | Mo3—Mo4v | 2.7261 (9) |
Nd—O6iii | 2.531 (6) | Mo3—Mo2vii | 2.7286 (7) |
Nd—O6iv | 2.531 (6) | Mo3—Mo4vi | 2.7562 (8) |
Nd—O4v | 2.671 (5) | Mo3—Mo3vii | 2.8209 (10) |
Nd—O4vi | 2.671 (5) | Mo3—Mo4xvii | 3.6469 (8) |
Nd—O2vii | 3.048 (6) | Mo3—Ndxii | 3.6513 (6) |
Nd—O2 | 3.048 (6) | Mo3—Mo1xii | 3.6969 (7) |
Nd—O8 | 3.096 (8) | Mo4—O1xviii | 2.005 (5) |
Nd—O3vii | 3.121 (5) | Mo4—O8xviii | 2.0123 (15) |
Nd—O3 | 3.121 (5) | Mo4—O6xviii | 2.032 (6) |
Nd—Mo2iii | 3.5817 (5) | Mo4—O5xviii | 2.035 (6) |
Nd—Mo2iv | 3.5817 (5) | Mo4—O3xviii | 2.059 (5) |
Nd—Mo3i | 3.6513 (6) | Mo4—O2xviii | 2.084 (6) |
Mo1—O7 | 1.931 (5) | Mo4—Mo2xviii | 2.6274 (9) |
Mo1—O2i | 1.980 (5) | Mo4—Mo3iii | 2.7261 (9) |
Mo1—O3iv | 1.989 (5) | Mo4—Mo3xviii | 2.7562 (8) |
Mo1—O4viii | 2.047 (5) | Mo4—Mo1xix | 3.0761 (8) |
Mo1—O1iv | 2.093 (6) | Mo4—Mo3xx | 3.6469 (8) |
Mo1—Mo1vii | 2.6758 (11) | Mo4—Mo1xxi | 3.6942 (8) |
Mo1—Mo2ix | 2.7086 (7) | Mo4—Ndxviii | 3.9598 (9) |
Mo1—Mo2x | 2.7223 (7) | O1—Mo4vi | 2.005 (5) |
Mo1—Mo3ix | 2.7238 (8) | O1—Mo3xxi | 2.021 (6) |
Mo1—Mo4xi | 3.0761 (8) | O1—Mo1xv | 2.093 (5) |
Mo1—Mo4viii | 3.6942 (8) | O2—Mo1xii | 1.980 (5) |
Mo1—Mo3i | 3.6969 (7) | O2—Mo2i | 2.026 (6) |
Mo1—Ndi | 3.9828 (6) | O2—Mo4vi | 2.084 (6) |
Mo2—O6 | 2.025 (5) | O3—Mo1xv | 1.989 (5) |
Mo2—O2xii | 2.026 (6) | O3—Mo2iii | 2.055 (5) |
Mo2—O3v | 2.055 (5) | O3—Mo4vi | 2.059 (5) |
Mo2—O5 | 2.067 (6) | O4—Mo3xxii | 2.042 (5) |
Mo2—O4xiii | 2.119 (5) | O4—Mo1xxi | 2.047 (5) |
Mo2—Mo4vi | 2.6274 (9) | O4—Mo2ix | 2.119 (5) |
Mo2—Mo1xiii | 2.7086 (7) | O4—Ndxviii | 2.671 (5) |
Mo2—Mo1xiv | 2.7223 (7) | O5—Mo4vi | 2.035 (6) |
Mo2—Mo3vii | 2.7286 (7) | O5—Ndxii | 2.428 (5) |
Mo2—Mo3 | 2.7886 (7) | O6—Mo4vi | 2.032 (6) |
Mo2—Ndxv | 3.5817 (5) | O6—Mo3vii | 2.082 (5) |
Mo2—Ndxii | 3.8742 (5) | O6—Ndxv | 2.531 (6) |
Mo3—O1viii | 2.021 (6) | O7—Mo1vii | 1.931 (5) |
Mo3—O4xvi | 2.042 (5) | O8—Mo4v | 2.0123 (15) |
Mo3—O6vii | 2.082 (5) | O8—Mo4vi | 2.0123 (15) |
Mo3—O5 | 2.083 (5) | O8—Mo3vii | 2.125 (6) |
O7—Nd—O5i | 69.23 (15) | Mo1xiv—Mo2—Mo3 | 89.15 (2) |
O7—Nd—O5ii | 69.23 (15) | Mo3vii—Mo2—Mo3 | 61.49 (2) |
O5i—Nd—O5ii | 138.5 (3) | O6—Mo2—Ndxv | 43.50 (16) |
O7—Nd—O6iii | 69.99 (12) | O2xii—Mo2—Ndxv | 129.39 (13) |
O5i—Nd—O6iii | 63.06 (16) | O3v—Mo2—Ndxv | 60.21 (15) |
O5ii—Nd—O6iii | 102.14 (17) | O5—Mo2—Ndxv | 119.33 (14) |
O7—Nd—O6iv | 69.99 (12) | O4xiii—Mo2—Ndxv | 47.87 (13) |
O5i—Nd—O6iv | 102.14 (17) | Mo4vi—Mo2—Ndxv | 82.54 (2) |
O5ii—Nd—O6iv | 63.06 (16) | Mo1xiii—Mo2—Ndxv | 152.23 (3) |
O6iii—Nd—O6iv | 140.0 (2) | Mo1xiv—Mo2—Ndxv | 96.774 (19) |
O7—Nd—O4v | 100.46 (13) | Mo3vii—Mo2—Ndxv | 87.589 (18) |
O5i—Nd—O4v | 125.07 (14) | Mo3—Mo2—Ndxv | 140.03 (2) |
O5ii—Nd—O4v | 63.53 (15) | O6—Mo2—Ndxii | 130.09 (18) |
O6iii—Nd—O4v | 62.86 (17) | O2xii—Mo2—Ndxii | 51.25 (18) |
O6iv—Nd—O4v | 125.48 (17) | O3v—Mo2—Ndxii | 142.83 (14) |
O7—Nd—O4vi | 100.46 (13) | O5—Mo2—Ndxii | 33.29 (17) |
O5i—Nd—O4vi | 63.53 (15) | O4xiii—Mo2—Ndxii | 85.24 (13) |
O5ii—Nd—O4vi | 125.07 (14) | Mo4vi—Mo2—Ndxii | 82.38 (2) |
O6iii—Nd—O4vi | 125.48 (17) | Mo1xiii—Mo2—Ndxii | 72.006 (16) |
O6iv—Nd—O4vi | 62.86 (17) | Mo1xiv—Mo2—Ndxii | 131.04 (2) |
O4v—Nd—O4vi | 159.1 (3) | Mo3vii—Mo2—Ndxii | 124.05 (2) |
O7—Nd—O2vii | 127.73 (12) | Mo3—Mo2—Ndxii | 64.054 (16) |
O5i—Nd—O2vii | 163.0 (2) | Ndxv—Mo2—Ndxii | 130.491 (16) |
O5ii—Nd—O2vii | 58.50 (16) | O1viii—Mo3—O4xvi | 86.2 (2) |
O6iii—Nd—O2vii | 119.07 (16) | O1viii—Mo3—O6vii | 87.6 (2) |
O6iv—Nd—O2vii | 86.15 (16) | O4xvi—Mo3—O6vii | 90.9 (2) |
O4v—Nd—O2vii | 56.88 (13) | O1viii—Mo3—O5 | 88.3 (2) |
O4vi—Nd—O2vii | 108.92 (16) | O4xvi—Mo3—O5 | 81.5 (2) |
O7—Nd—O2 | 127.73 (12) | O6vii—Mo3—O5 | 171.6 (2) |
O5i—Nd—O2 | 58.50 (16) | O1viii—Mo3—O8 | 88.7 (2) |
O5ii—Nd—O2 | 163.0 (2) | O4xvi—Mo3—O8 | 172.69 (18) |
O6iii—Nd—O2 | 86.15 (16) | O6vii—Mo3—O8 | 94.12 (18) |
O6iv—Nd—O2 | 119.07 (16) | O5—Mo3—O8 | 93.14 (16) |
O4v—Nd—O2 | 108.92 (16) | O1viii—Mo3—Mo1xiii | 134.39 (16) |
O4vi—Nd—O2 | 56.88 (13) | O4xvi—Mo3—Mo1xiii | 48.31 (15) |
O2vii—Nd—O2 | 104.5 (2) | O6vii—Mo3—Mo1xiii | 89.96 (16) |
O7—Nd—O8 | 180.000 (1) | O5—Mo3—Mo1xiii | 87.67 (18) |
O5i—Nd—O8 | 110.77 (15) | O8—Mo3—Mo1xiii | 136.85 (14) |
O5ii—Nd—O8 | 110.77 (15) | O1viii—Mo3—Mo4v | 93.53 (17) |
O6iii—Nd—O8 | 110.01 (12) | O4xvi—Mo3—Mo4v | 138.54 (14) |
O6iv—Nd—O8 | 110.01 (12) | O6vii—Mo3—Mo4v | 47.71 (18) |
O4v—Nd—O8 | 79.54 (13) | O5—Mo3—Mo4v | 139.99 (16) |
O4vi—Nd—O8 | 79.54 (13) | O8—Mo3—Mo4v | 47.03 (2) |
O2vii—Nd—O8 | 52.27 (11) | Mo1xiii—Mo3—Mo4v | 117.47 (3) |
O2—Nd—O8 | 52.27 (11) | O1viii—Mo3—Mo2vii | 135.10 (15) |
O7—Nd—O3vii | 126.40 (9) | O4xvi—Mo3—Mo2vii | 94.67 (15) |
O5i—Nd—O3vii | 120.91 (16) | O6vii—Mo3—Mo2vii | 47.49 (15) |
O5ii—Nd—O3vii | 84.67 (16) | O5—Mo3—Mo2vii | 136.36 (16) |
O6iii—Nd—O3vii | 163.56 (16) | O8—Mo3—Mo2vii | 92.64 (10) |
O6iv—Nd—O3vii | 56.43 (14) | Mo1xiii—Mo3—Mo2vii | 59.906 (19) |
O4v—Nd—O3vii | 108.54 (15) | Mo4v—Mo3—Mo2vii | 57.59 (2) |
O4vi—Nd—O3vii | 57.77 (14) | O1viii—Mo3—Mo4vi | 93.90 (14) |
O2vii—Nd—O3vii | 51.95 (14) | O4xvi—Mo3—Mo4vi | 128.63 (14) |
O2—Nd—O3vii | 83.69 (13) | O6vii—Mo3—Mo4vi | 140.45 (18) |
O8—Nd—O3vii | 53.60 (9) | O5—Mo3—Mo4vi | 47.25 (16) |
O7—Nd—O3 | 126.40 (9) | O8—Mo3—Mo4vi | 46.50 (2) |
O5i—Nd—O3 | 84.67 (15) | Mo1xiii—Mo3—Mo4vi | 115.41 (3) |
O5ii—Nd—O3 | 120.91 (16) | Mo4v—Mo3—Mo4vi | 92.80 (3) |
O6iii—Nd—O3 | 56.43 (14) | Mo2vii—Mo3—Mo4vi | 118.75 (2) |
O6iv—Nd—O3 | 163.56 (16) | O1viii—Mo3—Mo2 | 135.71 (15) |
O4v—Nd—O3 | 57.77 (14) | O4xvi—Mo3—Mo2 | 89.00 (14) |
O4vi—Nd—O3 | 108.54 (14) | O6vii—Mo3—Mo2 | 136.49 (15) |
O2vii—Nd—O3 | 83.69 (13) | O5—Mo3—Mo2 | 47.53 (15) |
O2—Nd—O3 | 51.95 (14) | O8—Mo3—Mo2 | 90.98 (10) |
O8—Nd—O3 | 53.60 (9) | Mo1xiii—Mo3—Mo2 | 58.847 (18) |
O3vii—Nd—O3 | 107.21 (18) | Mo4v—Mo3—Mo2 | 117.71 (3) |
O7—Nd—Mo2iii | 97.338 (16) | Mo2vii—Mo3—Mo2 | 89.16 (2) |
O5i—Nd—Mo2iii | 90.13 (11) | Mo4vi—Mo3—Mo2 | 56.57 (2) |
O5ii—Nd—Mo2iii | 95.06 (11) | O1viii—Mo3—Mo3vii | 137.14 (16) |
O6iii—Nd—Mo2iii | 33.42 (12) | O4xvi—Mo3—Mo3vii | 136.41 (15) |
O6iv—Nd—Mo2iii | 157.23 (12) | O6vii—Mo3—Mo3vii | 94.82 (17) |
O4v—Nd—Mo2iii | 36.03 (10) | O5—Mo3—Mo3vii | 93.19 (14) |
O4vi—Nd—Mo2iii | 139.67 (11) | O8—Mo3—Mo3vii | 48.40 (14) |
O2vii—Nd—Mo2iii | 87.34 (9) | Mo1xiii—Mo3—Mo3vii | 88.454 (15) |
O2—Nd—Mo2iii | 83.69 (9) | Mo4v—Mo3—Mo3vii | 59.56 (2) |
O8—Nd—Mo2iii | 82.662 (16) | Mo2vii—Mo3—Mo3vii | 60.30 (2) |
O3vii—Nd—Mo2iii | 131.99 (9) | Mo4vi—Mo3—Mo3vii | 58.51 (2) |
O3—Nd—Mo2iii | 34.86 (10) | Mo2—Mo3—Mo3vii | 58.207 (17) |
O7—Nd—Mo2iv | 97.338 (16) | O1viii—Mo3—Mo4xvii | 24.95 (14) |
O5i—Nd—Mo2iv | 95.06 (11) | O4xvi—Mo3—Mo4xvii | 65.71 (15) |
O5ii—Nd—Mo2iv | 90.13 (11) | O6vii—Mo3—Mo4xvii | 74.72 (16) |
O6iii—Nd—Mo2iv | 157.23 (13) | O5—Mo3—Mo4xvii | 98.69 (14) |
O6iv—Nd—Mo2iv | 33.42 (12) | O8—Mo3—Mo4xvii | 110.58 (14) |
O4v—Nd—Mo2iv | 139.67 (11) | Mo1xiii—Mo3—Mo4xvii | 111.92 (2) |
O4vi—Nd—Mo2iv | 36.03 (10) | Mo4v—Mo3—Mo4xvii | 99.46 (2) |
O2vii—Nd—Mo2iv | 83.69 (9) | Mo2vii—Mo3—Mo4xvii | 119.34 (2) |
O2—Nd—Mo2iv | 87.34 (9) | Mo4vi—Mo3—Mo4xvii | 117.52 (2) |
O8—Nd—Mo2iv | 82.662 (16) | Mo2—Mo3—Mo4xvii | 142.00 (2) |
O3vii—Nd—Mo2iv | 34.86 (10) | Mo3vii—Mo3—Mo4xvii | 156.66 (2) |
O3—Nd—Mo2iv | 131.99 (9) | O1viii—Mo3—Ndxii | 72.70 (17) |
Mo2iii—Nd—Mo2iv | 165.32 (3) | O4xvi—Mo3—Ndxii | 45.96 (14) |
O7—Nd—Mo3i | 75.558 (14) | O6vii—Mo3—Ndxii | 132.31 (18) |
O5i—Nd—Mo3i | 32.90 (11) | O5—Mo3—Ndxii | 39.27 (15) |
O5ii—Nd—Mo3i | 131.51 (13) | O8—Mo3—Ndxii | 127.27 (6) |
O6iii—Nd—Mo3i | 95.75 (13) | Mo1xiii—Mo3—Ndxii | 75.77 (2) |
O6iv—Nd—Mo3i | 74.29 (14) | Mo4v—Mo3—Ndxii | 165.85 (3) |
O4v—Nd—Mo3i | 157.82 (10) | Mo2vii—Mo3—Ndxii | 135.12 (2) |
O4vi—Nd—Mo3i | 33.34 (12) | Mo4vi—Mo3—Ndxii | 85.112 (19) |
O2vii—Nd—Mo3i | 142.23 (10) | Mo2—Mo3—Ndxii | 72.573 (16) |
O2—Nd—Mo3i | 60.97 (11) | Mo3vii—Mo3—Ndxii | 129.14 (2) |
O8—Nd—Mo3i | 104.442 (14) | Mo4xvii—Mo3—Ndxii | 69.464 (16) |
O3vii—Nd—Mo3i | 90.59 (10) | O1viii—Mo3—Mo1xii | 26.49 (13) |
O3—Nd—Mo3i | 106.60 (9) | O4xvi—Mo3—Mo1xii | 97.81 (15) |
Mo2iii—Nd—Mo3i | 122.047 (11) | O6vii—Mo3—Mo1xii | 111.08 (15) |
Mo2iv—Nd—Mo3i | 62.166 (11) | O5—Mo3—Mo1xii | 66.75 (16) |
O7—Mo1—O2i | 91.54 (18) | O8—Mo3—Mo1xii | 75.43 (13) |
O7—Mo1—O3iv | 92.32 (15) | Mo1xiii—Mo3—Mo1xii | 141.54 (2) |
O2i—Mo1—O3iv | 171.2 (2) | Mo4v—Mo3—Mo1xii | 100.03 (2) |
O7—Mo1—O4viii | 173.9 (2) | Mo2vii—Mo3—Mo1xii | 155.48 (2) |
O2i—Mo1—O4viii | 85.9 (2) | Mo4vi—Mo3—Mo1xii | 68.053 (19) |
O3iv—Mo1—O4viii | 89.5 (2) | Mo2—Mo3—Mo1xii | 112.01 (2) |
O7—Mo1—O1iv | 87.9 (2) | Mo3vii—Mo3—Mo1xii | 119.779 (15) |
O2i—Mo1—O1iv | 90.7 (2) | Mo4xvii—Mo3—Mo1xii | 49.521 (15) |
O3iv—Mo1—O1iv | 81.5 (2) | Ndxii—Mo3—Mo1xii | 66.207 (16) |
O4viii—Mo1—O1iv | 86.6 (2) | O1xviii—Mo4—O8xviii | 167.1 (3) |
O7—Mo1—Mo1vii | 46.16 (15) | O1xviii—Mo4—O6xviii | 87.5 (2) |
O2i—Mo1—Mo1vii | 93.83 (17) | O8xviii—Mo4—O6xviii | 99.2 (2) |
O3iv—Mo1—Mo1vii | 94.55 (15) | O1xviii—Mo4—O5xviii | 91.6 (2) |
O4viii—Mo1—Mo1vii | 139.51 (16) | O8xviii—Mo4—O5xviii | 98.06 (19) |
O1iv—Mo1—Mo1vii | 133.90 (16) | O6xviii—Mo4—O5xviii | 99.9 (2) |
O7—Mo1—Mo2ix | 91.26 (11) | O1xviii—Mo4—O3xviii | 82.0 (2) |
O2i—Mo1—Mo2ix | 48.17 (17) | O8xviii—Mo4—O3xviii | 87.0 (2) |
O3iv—Mo1—Mo2ix | 139.58 (15) | O6xviii—Mo4—O3xviii | 89.8 (2) |
O4viii—Mo1—Mo2ix | 91.14 (14) | O5xviii—Mo4—O3xviii | 168.2 (2) |
O1iv—Mo1—Mo2ix | 138.85 (15) | O1xviii—Mo4—O2xviii | 89.0 (2) |
Mo1vii—Mo1—Mo2ix | 60.74 (2) | O8xviii—Mo4—O2xviii | 82.7 (2) |
O7—Mo1—Mo2x | 90.85 (11) | O6xviii—Mo4—O2xviii | 171.0 (2) |
O2i—Mo1—Mo2x | 139.11 (17) | O5xviii—Mo4—O2xviii | 88.6 (2) |
O3iv—Mo1—Mo2x | 48.73 (15) | O3xviii—Mo4—O2xviii | 81.4 (2) |
O4viii—Mo1—Mo2x | 94.74 (15) | O1xviii—Mo4—Mo2xviii | 94.35 (16) |
O1iv—Mo1—Mo2x | 130.17 (15) | O8xviii—Mo4—Mo2xviii | 98.4 (2) |
Mo1vii—Mo1—Mo2x | 60.23 (2) | O6xviii—Mo4—Mo2xviii | 49.53 (15) |
Mo2ix—Mo1—Mo2x | 90.98 (3) | O5xviii—Mo4—Mo2xviii | 50.70 (16) |
O7—Mo1—Mo3ix | 137.65 (15) | O3xviii—Mo4—Mo2xviii | 139.34 (15) |
O2i—Mo1—Mo3ix | 92.55 (18) | O2xviii—Mo4—Mo2xviii | 139.17 (17) |
O3iv—Mo1—Mo3ix | 89.92 (15) | O1xviii—Mo4—Mo3iii | 136.76 (16) |
O4viii—Mo1—Mo3ix | 48.16 (16) | O8xviii—Mo4—Mo3iii | 50.58 (16) |
O1iv—Mo1—Mo3ix | 134.12 (16) | O6xviii—Mo4—Mo3iii | 49.28 (15) |
Mo1vii—Mo1—Mo3ix | 91.505 (16) | O5xviii—Mo4—Mo3iii | 97.14 (15) |
Mo2ix—Mo1—Mo3ix | 61.771 (19) | O3xviii—Mo4—Mo3iii | 94.34 (14) |
Mo2x—Mo1—Mo3ix | 60.13 (2) | O2xviii—Mo4—Mo3iii | 133.29 (15) |
O7—Mo1—Mo4xi | 87.30 (11) | Mo2xviii—Mo4—Mo3iii | 61.25 (2) |
O2i—Mo1—Mo4xi | 131.00 (17) | O1xviii—Mo4—Mo3xviii | 140.30 (17) |
O3iv—Mo1—Mo4xi | 41.40 (15) | O8xviii—Mo4—Mo3xviii | 49.99 (16) |
O4viii—Mo1—Mo4xi | 90.21 (14) | O6xviii—Mo4—Mo3xviii | 97.97 (15) |
O1iv—Mo1—Mo4xi | 40.29 (14) | O5xviii—Mo4—Mo3xviii | 48.74 (13) |
Mo1vii—Mo1—Mo4xi | 118.58 (3) | O3xviii—Mo4—Mo3xviii | 136.97 (15) |
Mo2ix—Mo1—Mo4xi | 178.33 (3) | O2xviii—Mo4—Mo3xviii | 90.02 (14) |
Mo2x—Mo1—Mo4xi | 89.88 (2) | Mo2xviii—Mo4—Mo3xviii | 62.34 (2) |
Mo3ix—Mo1—Mo4xi | 119.89 (2) | Mo3iii—Mo4—Mo3xviii | 61.93 (2) |
O7—Mo1—Mo4viii | 78.60 (7) | O1xviii—Mo4—Mo1xix | 42.44 (16) |
O2i—Mo1—Mo4viii | 25.30 (18) | O8xviii—Mo4—Mo1xix | 126.69 (18) |
O3iv—Mo1—Mo4viii | 149.10 (15) | O6xviii—Mo4—Mo1xix | 85.42 (15) |
O4viii—Mo1—Mo4viii | 96.90 (14) | O5xviii—Mo4—Mo1xix | 133.73 (14) |
O1iv—Mo1—Mo4viii | 68.80 (14) | O3xviii—Mo4—Mo1xix | 39.70 (14) |
Mo1vii—Mo1—Mo4viii | 99.77 (3) | O2xviii—Mo4—Mo1xix | 86.38 (14) |
Mo2ix—Mo1—Mo4viii | 70.731 (19) | Mo2xviii—Mo4—Mo1xix | 122.14 (3) |
Mo2x—Mo1—Mo4viii | 158.43 (2) | Mo3iii—Mo4—Mo1xix | 119.07 (3) |
Mo3ix—Mo1—Mo4viii | 116.71 (2) | Mo3xviii—Mo4—Mo1xix | 175.50 (3) |
Mo4xi—Mo1—Mo4viii | 108.13 (2) | O1xviii—Mo4—Mo3xx | 25.16 (16) |
O7—Mo1—Mo3i | 79.09 (14) | O8xviii—Mo4—Mo3xx | 167.17 (19) |
O2i—Mo1—Mo3i | 67.32 (17) | O6xviii—Mo4—Mo3xx | 79.52 (15) |
O3iv—Mo1—Mo3i | 105.70 (15) | O5xviii—Mo4—Mo3xx | 69.79 (13) |
O4viii—Mo1—Mo3i | 94.79 (16) | O3xviii—Mo4—Mo3xx | 105.69 (14) |
O1iv—Mo1—Mo3i | 25.51 (13) | O2xviii—Mo4—Mo3xx | 100.60 (16) |
Mo1vii—Mo1—Mo3i | 122.405 (16) | Mo2xviii—Mo4—Mo3xx | 70.95 (2) |
Mo2ix—Mo1—Mo3i | 114.51 (2) | Mo3iii—Mo4—Mo3xx | 124.95 (3) |
Mo2x—Mo1—Mo3i | 152.54 (2) | Mo3xviii—Mo4—Mo3xx | 117.34 (3) |
Mo3ix—Mo1—Mo3i | 140.27 (2) | Mo1xix—Mo4—Mo3xx | 66.085 (18) |
Mo4xi—Mo1—Mo3i | 64.394 (17) | O1xviii—Mo4—Mo1xxi | 99.63 (17) |
Mo4viii—Mo1—Mo3i | 43.789 (14) | O8xviii—Mo4—Mo1xxi | 76.52 (9) |
O7—Mo1—Ndi | 139.34 (4) | O6xviii—Mo4—Mo1xxi | 165.04 (15) |
O2i—Mo1—Ndi | 48.29 (17) | O5xviii—Mo4—Mo1xxi | 67.05 (16) |
O3iv—Mo1—Ndi | 126.55 (15) | O3xviii—Mo4—Mo1xxi | 104.13 (15) |
O4viii—Mo1—Ndi | 37.61 (14) | O2xviii—Mo4—Mo1xxi | 23.96 (15) |
O1iv—Mo1—Ndi | 86.83 (17) | Mo2xviii—Mo4—Mo1xxi | 116.36 (3) |
Mo1vii—Mo1—Ndi | 128.43 (2) | Mo3iii—Mo4—Mo1xxi | 122.78 (3) |
Mo2ix—Mo1—Ndi | 67.692 (15) | Mo3xviii—Mo4—Mo1xxi | 68.158 (18) |
Mo2x—Mo1—Ndi | 122.41 (2) | Mo1xix—Mo4—Mo1xxi | 108.74 (2) |
Mo3ix—Mo1—Ndi | 62.704 (18) | Mo3xx—Mo4—Mo1xxi | 101.44 (2) |
Mo4xi—Mo1—Ndi | 112.98 (2) | O1xviii—Mo4—Ndxviii | 116.76 (16) |
Mo4viii—Mo1—Ndi | 61.967 (15) | O8xviii—Mo4—Ndxviii | 50.5 (2) |
Mo3i—Mo1—Ndi | 79.055 (16) | O6xviii—Mo4—Ndxviii | 125.63 (15) |
O7—Mo1—Nd | 24.37 (15) | O5xviii—Mo4—Ndxviii | 125.03 (15) |
O2i—Mo1—Nd | 89.82 (18) | O3xviii—Mo4—Ndxviii | 51.37 (15) |
O3iv—Mo1—Nd | 90.43 (14) | O2xviii—Mo4—Ndxviii | 49.43 (18) |
O4viii—Mo1—Nd | 149.84 (16) | Mo2xviii—Mo4—Ndxviii | 148.84 (3) |
O1iv—Mo1—Nd | 63.63 (16) | Mo3iii—Mo4—Ndxviii | 92.20 (2) |
Mo1vii—Mo1—Nd | 70.528 (8) | Mo3xviii—Mo4—Ndxviii | 91.74 (2) |
Mo2ix—Mo1—Nd | 107.97 (2) | Mo1xix—Mo4—Ndxviii | 83.868 (19) |
Mo2x—Mo1—Nd | 107.667 (19) | Mo3xx—Mo4—Ndxviii | 139.94 (2) |
Mo3ix—Mo1—Nd | 162.00 (2) | Mo1xxi—Mo4—Ndxviii | 62.599 (13) |
Mo4xi—Mo1—Nd | 70.406 (16) | Mo4vi—O1—Mo3xxi | 129.9 (3) |
Mo4viii—Mo1—Nd | 69.176 (14) | Mo4vi—O1—Mo1xv | 97.3 (3) |
Mo3i—Mo1—Nd | 56.351 (12) | Mo3xxi—O1—Mo1xv | 128.0 (2) |
Ndi—Mo1—Nd | 129.499 (17) | Mo1xii—O2—Mo2i | 85.1 (2) |
O6—Mo2—O2xii | 172.7 (2) | Mo1xii—O2—Mo4vi | 130.7 (3) |
O6—Mo2—O3v | 83.7 (2) | Mo2i—O2—Mo4vi | 134.7 (2) |
O2xii—Mo2—O3v | 93.2 (2) | Mo1xii—O2—Nd | 102.70 (19) |
O6—Mo2—O5 | 99.0 (2) | Mo2i—O2—Nd | 97.5 (2) |
O2xii—Mo2—O5 | 83.7 (2) | Mo4vi—O2—Nd | 99.3 (2) |
O3v—Mo2—O5 | 175.27 (19) | Mo1xv—O3—Mo2iii | 84.60 (19) |
O6—Mo2—O4xiii | 81.8 (2) | Mo1xv—O3—Mo4vi | 98.9 (2) |
O2xii—Mo2—O4xiii | 91.4 (2) | Mo2iii—O3—Mo4vi | 171.7 (3) |
O3v—Mo2—O4xiii | 85.2 (2) | Mo1xv—O3—Nd | 135.5 (2) |
O5—Mo2—O4xiii | 91.33 (19) | Mo2iii—O3—Nd | 84.93 (17) |
O6—Mo2—Mo4vi | 49.75 (18) | Mo4vi—O3—Nd | 97.61 (19) |
O2xii—Mo2—Mo4vi | 133.30 (18) | Mo3xxii—O4—Mo1xxi | 83.54 (18) |
O3v—Mo2—Mo4vi | 133.36 (15) | Mo3xxii—O4—Mo2ix | 127.7 (3) |
O5—Mo2—Mo4vi | 49.64 (17) | Mo1xxi—O4—Mo2ix | 132.0 (3) |
O4xiii—Mo2—Mo4vi | 89.74 (16) | Mo3xxii—O4—Ndxviii | 100.7 (2) |
O6—Mo2—Mo1xiii | 139.70 (15) | Mo1xxi—O4—Ndxviii | 114.5 (2) |
O2xii—Mo2—Mo1xiii | 46.75 (15) | Mo2ix—O4—Ndxviii | 96.10 (18) |
O3v—Mo2—Mo1xiii | 92.05 (15) | Mo4vi—O5—Mo2 | 79.66 (18) |
O5—Mo2—Mo1xiii | 88.41 (14) | Mo4vi—O5—Mo3 | 84.0 (2) |
O4xiii—Mo2—Mo1xiii | 137.89 (15) | Mo2—O5—Mo3 | 84.4 (2) |
Mo4vi—Mo2—Mo1xiii | 120.47 (3) | Mo4vi—O5—Ndxii | 158.2 (3) |
O6—Mo2—Mo1xiv | 91.20 (17) | Mo2—O5—Ndxii | 118.9 (3) |
O2xii—Mo2—Mo1xiv | 91.42 (18) | Mo3—O5—Ndxii | 107.8 (2) |
O3v—Mo2—Mo1xiv | 46.66 (14) | Mo2—O6—Mo4vi | 80.7 (2) |
O5—Mo2—Mo1xiv | 136.74 (13) | Mo2—O6—Mo3vii | 83.26 (19) |
O4xiii—Mo2—Mo1xiv | 131.84 (15) | Mo4vi—O6—Mo3vii | 83.0 (2) |
Mo4vi—Mo2—Mo1xiv | 121.08 (3) | Mo2—O6—Ndxv | 103.1 (2) |
Mo1xiii—Mo2—Mo1xiv | 59.03 (2) | Mo4vi—O6—Ndxv | 131.1 (3) |
O6—Mo2—Mo3vii | 49.25 (15) | Mo3vii—O6—Ndxv | 145.8 (3) |
O2xii—Mo2—Mo3vii | 137.44 (15) | Mo1—O7—Mo1vii | 87.7 (3) |
O3v—Mo2—Mo3vii | 88.42 (14) | Mo1—O7—Nd | 136.16 (15) |
O5—Mo2—Mo3vii | 96.29 (16) | Mo1vii—O7—Nd | 136.16 (15) |
O4xiii—Mo2—Mo3vii | 131.08 (14) | Mo4v—O8—Mo4vi | 161.1 (4) |
Mo4vi—Mo2—Mo3vii | 61.16 (2) | Mo4v—O8—Mo3vii | 83.51 (18) |
Mo1xiii—Mo2—Mo3vii | 90.70 (2) | Mo4vi—O8—Mo3vii | 82.40 (18) |
Mo1xiv—Mo2—Mo3vii | 59.960 (19) | Mo4v—O8—Mo3 | 82.40 (18) |
O6—Mo2—Mo3 | 97.12 (16) | Mo4vi—O8—Mo3 | 83.51 (18) |
O2xii—Mo2—Mo3 | 89.70 (13) | Mo3vii—O8—Mo3 | 83.2 (3) |
O3v—Mo2—Mo3 | 135.74 (14) | Mo4v—O8—Nd | 99.4 (2) |
O5—Mo2—Mo3 | 48.04 (13) | Mo4vi—O8—Nd | 99.4 (2) |
O4xiii—Mo2—Mo3 | 138.94 (15) | Mo3vii—O8—Nd | 138.40 (14) |
Mo4vi—Mo2—Mo3 | 61.09 (2) | Mo3—O8—Nd | 138.40 (14) |
Mo1xiii—Mo2—Mo3 | 59.382 (18) |
Symmetry codes: (i) −x+1/2, y, z+1/2; (ii) x−1/2, −y, z+1/2; (iii) −x, −y+1/2, z+1/2; (iv) x, y−1/2, z+1/2; (v) −x, −y+1/2, z−1/2; (vi) x, y−1/2, z−1/2; (vii) −x, −y, z; (viii) −x+1/2, y−1/2, z; (ix) x, y, z+1; (x) −x, −y, z+1; (xi) x, y−1, z; (xii) −x+1/2, y, z−1/2; (xiii) x, y, z−1; (xiv) −x, −y, z−1; (xv) x, y+1/2, z−1/2; (xvi) −x+1/2, y−1/2, z−1; (xvii) −x+1/2, y−1, z−1/2; (xviii) x, y+1/2, z+1/2; (xix) x, y+1, z; (xx) −x+1/2, y+1, z+1/2; (xxi) −x+1/2, y+1/2, z; (xxii) −x+1/2, y+1/2, z+1. |